2,2,3,3-tetrafluoro-N-methyl-1-(2,3,4-trimethoxyphenyl)propan-1-amine

C13H17F4NO3 — CID 79644822

IUPAC2,2,3,3-tetrafluoro-N-methyl-1-(2,3,4-trimethoxyphenyl)propan-1-amine
SMILESCNC(c1ccc(OC)c(OC)c1OC)C(F)(F)C(F)F
InChIInChI=1S/C13H17F4NO3/c1-18-11(13(16,17)12(14)15)7-5-6-8(19-2)10(21-4)9(7)20-3/h5-6,11-12,18H,1-4H3
InChIKeyJXHJUYRRPSVMGW-UHFFFAOYSA-N
MW311.28 g/mol
LogP2.87
Rot. Bonds7

About 2,2,3,3-tetrafluoro-N-methyl-1-(2,3,4-trimethoxyphenyl)propan-1-amine

2,2,3,3-tetrafluoro-N-methyl-1-(2,3,4-trimethoxyphenyl)propan-1-amine (PubChem CID 79644822) has the molecular formula C13H17F4NO3 and a molecular weight of 311.28 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-N-methyl-1-(2,3,4-trimethoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-N-methyl-1-(2,3,4-trimethoxyphenyl)propan-1-amine
PubChem CID79644822
Molecular FormulaC13H17F4NO3
Molecular Weight311.28 g/mol
Exact Mass311.11
IUPAC Name2,2,3,3-tetrafluoro-N-methyl-1-(2,3,4-trimethoxyphenyl)propan-1-amine
SMILESCNC(c1ccc(OC)c(OC)c1OC)C(F)(F)C(F)F
InChIInChI=1S/C13H17F4NO3/c1-18-11(13(16,17)12(14)15)7-5-6-8(19-2)10(21-4)9(7)20-3/h5-6,11-12,18H,1-4H3
InChIKeyJXHJUYRRPSVMGW-UHFFFAOYSA-N
XLogP2.87
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethyl]propan-1-amine
CID 43589079
3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 61082565
1-cyclopropyl-N-methyl-1-(2,3,4-trimethoxyphenyl)methanamine
CID 43589051
(1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride
CID 171219378
1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528
1-(3-bromo-2,4-dimethoxyphenyl)-1-N,2-N,2-N,2-tetramethylpropane-1,2-diamine
CID 103523425
N-methyl-1-(5-methylfuran-2-yl)-1-(2,3,4-trimethoxyphenyl)methanamine
CID 43589020
2-ethoxy-N-methyl-1-(2,3,4-trimethoxyphenyl)ethanamine
CID 105008034
1-[2,4-di(propan-2-yl)phenyl]-2,2,3,3-tetrafluoro-N-methylpropan-1-amine
CID 79647158
1-(1-bromoethyl)-2,3,4-trimethoxybenzene
CID 61096403
N-ethyl-2,2,3,3-tetrafluoro-1-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 79660521
N-methyl-1-(2,3,4-trimethoxyphenyl)hexan-1-amine
CID 43589032

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-N-methyl-1-(2,3,4-trimethoxyphenyl)propan-1-amine?
The IUPAC name of 2,2,3,3-tetrafluoro-N-methyl-1-(2,3,4-trimethoxyphenyl)propan-1-amine (CID 79644822) is 2,2,3,3-tetrafluoro-N-methyl-1-(2,3,4-trimethoxyphenyl)propan-1-amine.
What is the SMILES notation for 2,2,3,3-tetrafluoro-N-methyl-1-(2,3,4-trimethoxyphenyl)propan-1-amine?
The canonical SMILES for 2,2,3,3-tetrafluoro-N-methyl-1-(2,3,4-trimethoxyphenyl)propan-1-amine is CNC(c1ccc(OC)c(OC)c1OC)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoro-N-methyl-1-(2,3,4-trimethoxyphenyl)propan-1-amine?
The InChIKey is JXHJUYRRPSVMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO3/c1-18-11(13(16,17)12(14)15)7-5-6-8(19-2)10(21-4)9(7)20-3/h5-6,11-12,18H,1-4H3.
What are the key properties of 2,2,3,3-tetrafluoro-N-methyl-1-(2,3,4-trimethoxyphenyl)propan-1-amine?
2,2,3,3-tetrafluoro-N-methyl-1-(2,3,4-trimethoxyphenyl)propan-1-amine has a molecular weight of 311.28 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-N-methyl-1-(2,3,4-trimethoxyphenyl)propan-1-amine is sourced from PubChem (CID 79644822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).